2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]propanoic acid

C36H43N5O7 — CID 23644724

IUPAC2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]propanoic acid
SMILESCOc1cc(CC(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N2CCN(C(C)C(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C36H43N5O7/c1-24-9-7-8-12-29(24)37-36(46)38-30-14-13-27(19-32(30)47-3)20-33(42)41-22-28(48-23-26-10-5-4-6-11-26)21-31(41)34(43)40-17-15-39(16-18-40)25(2)35(44)45/h4-14,19,25,28,31H,15-18,20-23H2,1-3H3,(H,44,45)(H2,37,38,46)/t25?,28-,31+/m1/s1
InChIKeyCXMJASANPSPDCP-BLYPWUDISA-N
MW657.77 g/mol
LogP3.99
Rot. Bonds11

About 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]propanoic acid

2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]propanoic acid (PubChem CID 23644724) has the molecular formula C36H43N5O7 and a molecular weight of 657.77 g/mol. Its IUPAC name is 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]propanoic acid
PubChem CID23644724
Molecular FormulaC36H43N5O7
Molecular Weight657.77 g/mol
Exact Mass657.32
IUPAC Name2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]propanoic acid
SMILESCOc1cc(CC(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N2CCN(C(C)C(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C36H43N5O7/c1-24-9-7-8-12-29(24)37-36(46)38-30-14-13-27(19-32(30)47-3)20-33(42)41-22-28(48-23-26-10-5-4-6-11-26)21-31(41)34(43)40-17-15-39(16-18-40)25(2)35(44)45/h4-14,19,25,28,31H,15-18,20-23H2,1-3H3,(H,44,45)(H2,37,38,46)/t25?,28-,31+/m1/s1
InChIKeyCXMJASANPSPDCP-BLYPWUDISA-N
XLogP3.99
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.77
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]propanoic acid (CID 23644724) is 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]propanoic acid is COc1cc(CC(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N2CCN(C(C)C(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]propanoic acid?
The InChIKey is CXMJASANPSPDCP-BLYPWUDISA-N. The full InChI is InChI=1S/C36H43N5O7/c1-24-9-7-8-12-29(24)37-36(46)38-30-14-13-27(19-32(30)47-3)20-33(42)41-22-28(48-23-26-10-5-4-6-11-26)21-31(41)34(43)40-17-15-39(16-18-40)25(2)35(44)45/h4-14,19,25,28,31H,15-18,20-23H2,1-3H3,(H,44,45)(H2,37,38,46)/t25?,28-,31+/m1/s1.
What are the key properties of 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]propanoic acid?
2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]propanoic acid has a molecular weight of 657.77 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,4R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 23644724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).